1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one

C18H18Cl2O2 — CID 24896595

IUPAC1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one
SMILESO=C(CCCCCO)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2O2/c19-15-9-10-16(17(20)12-15)13-5-7-14(8-6-13)18(22)4-2-1-3-11-21/h5-10,12,21H,1-4,11H2
InChIKeyABHWKVKVDHFWPT-UHFFFAOYSA-N
MW337.25 g/mol
LogP5.40
Rot. Bonds7

About 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one

1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one (PubChem CID 24896595) has the molecular formula C18H18Cl2O2 and a molecular weight of 337.25 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one
PubChem CID24896595
Molecular FormulaC18H18Cl2O2
Molecular Weight337.25 g/mol
Exact Mass336.07
IUPAC Name1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one
SMILESO=C(CCCCCO)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2O2/c19-15-9-10-16(17(20)12-15)13-5-7-14(8-6-13)18(22)4-2-1-3-11-21/h5-10,12,21H,1-4,11H2
InChIKeyABHWKVKVDHFWPT-UHFFFAOYSA-N
XLogP5.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.25
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one?
The IUPAC name of 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one (CID 24896595) is 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one.
What is the SMILES notation for 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one?
The canonical SMILES for 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one is O=C(CCCCCO)c1ccc(-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one?
The InChIKey is ABHWKVKVDHFWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O2/c19-15-9-10-16(17(20)12-15)13-5-7-14(8-6-13)18(22)4-2-1-3-11-21/h5-10,12,21H,1-4,11H2.
What are the key properties of 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one?
1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one has a molecular weight of 337.25 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenyl)phenyl]-6-hydroxyhexan-1-one is sourced from PubChem (CID 24896595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).